sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2012-03-29
| Name: | Stimulator of interferon genes protein |
|---|---|
| ID: | STING_HUMAN |
| AC: | Q86WV6 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 54 % |
| B | 46 % |
| B-Factor: | 46.801 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.780 | 307.125 |
| % Hydrophobic | % Polar |
|---|---|
| 31.87 | 68.13 |
| According to VolSite | |
| HET Code: | C2E |
|---|---|
| Formula: | C20H22N10O14P2 |
| Molecular weight: | 688.395 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 45.34 % |
| Polar Surface area: | 366.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 20 |
| H-Bond Donors: | 6 |
| Rings: | 7 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -10.4869 | 17.0403 | -17.9327 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C5' | CB | SER- 162 | 4.24 | 0 | Hydrophobic |
| C5A | CB | SER- 162 | 4.32 | 0 | Hydrophobic |
| C1' | CD1 | TYR- 163 | 3.87 | 0 | Hydrophobic |
| C1A | CD1 | TYR- 163 | 3.86 | 0 | Hydrophobic |
| C1' | CB | TYR- 167 | 4.14 | 0 | Hydrophobic |
| C1A | CB | TYR- 167 | 4.35 | 0 | Hydrophobic |
| C2' | CB | THR- 263 | 4.13 | 0 | Hydrophobic |
| C2A | CB | THR- 263 | 4.11 | 0 | Hydrophobic |
| O2' | OG1 | THR- 263 | 2.98 | 163.75 | H-Bond (Ligand Donor) |
| O2A | OG1 | THR- 263 | 2.99 | 159.76 | H-Bond (Ligand Donor) |
| N3 | OG1 | THR- 263 | 3.08 | 151.11 | H-Bond (Protein Donor) |
| N31 | OG1 | THR- 263 | 2.96 | 153.84 | H-Bond (Protein Donor) |
| N21 | O | HOH- 501 | 3.09 | 122.57 | H-Bond (Ligand Donor) |
| N11 | O | HOH- 502 | 2.92 | 149.91 | H-Bond (Ligand Donor) |
| N2 | O | HOH- 504 | 3.49 | 132.98 | H-Bond (Ligand Donor) |
